Molecule

ID:66698

General Information
Structure
MolImage
Molecular Formula
C₃HBrN₂O₂S
Molecular Mass
209.02124
Exact Mass
207.89421028
Charge
0
InChI
InChI=1S/C3HBrN2O2S/c4-3-5-1-2(9-3)6(7)8/h1H
InChIKey
ANIJFZVZXZQFDH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(s1)Br
Isomeric Smiles
s1c(ncc1[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8020859
LogD (pH = 7.4)
1.8020859
Log P
1.8020859
Molar Refractivity
34.3716
Polarizability
13.502147
Polar Surface Area
56.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
19.603367
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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